2-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-7-propyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 596424
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: C12(C(=O)N(CCC2)CCC)CN(Cc2n(cnc2)C2CCCC2)CC1
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)Cc1cncn1C1CCCC1
• InChI: InChI=1S/C20H32N4O/c1-2-10-23-11-5-8-20(19(23)25)9-12-22(15-20)14-18-13-21-16-24(18)17-6-3-4-7-17/h13,16-17H,2-12,14-15H2,1H3
• InChIKey: HWOBSRVHTCDSRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(3-cyclopentylimidazol-4-yl)methyl]-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-7-propyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8942409
• LogD (pH = 7.4): 0.7452246
• Log P: 2.125791
• 摩尔折射率: 100.6284 cm^3
• 极化性: 38.912876 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.42
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5